From chemistry-request@ccl.net Fri Apr 29 05:16:49 2005 Received: from rojo2.usc.es (rojo2.usc.es [193.144.75.10]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3T9GgBe013991 for ; Fri, 29 Apr 2005 05:16:43 -0400 Received: from localhost (rojo2 [127.0.0.1]) by rojo2.usc.es (Postfix) with ESMTP id 900CAE7EFD for ; Fri, 29 Apr 2005 10:16:57 +0200 (CEST) Received: from rojo2.usc.es ([127.0.0.1]) by localhost (rojo2 [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 31786-10 for ; Fri, 29 Apr 2005 10:16:57 +0200 (CEST) Received: from there (priv120.usc.es [193.144.74.118]) by rojo2.usc.es (Postfix) with SMTP id 41DB9E7EE0 for ; Fri, 29 Apr 2005 10:16:57 +0200 (CEST) Content-Type: text/plain; charset="iso-8859-1" From: QAMTS Organization: USC To: chemistry :: ccl.net Subject: REMINDER: 2nd announcement:XIIIth International Workshop: Quantum Atomic and Molecular Tunneling in Solids and Other Condensed Phases Date: Fri, 29 Apr 2005 18:14:06 +0200 X-Mailer: KMail [version 1.3.1] MIME-Version: 1.0 Content-Transfer-Encoding: 8bit Message-Id: <20050429081657.41DB9E7EE0 :: rojo2.usc.es> X-Virus-Scanned: amavisd-new at usc.es X-Spam-Status: No, score=1.7 required=5.0 tests=DATE_IN_FUTURE_06_12, FROM_ENDS_IN_NUMS autolearn=no version=3.0.1 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Apologies for cross-postings ************************************************************ Quantum Atomic and Molecular Tunneling in Solids" (QAMTS) ************************************************************ Dear colleagues, Registration is now open for participation in this international workshop, to be held in the World Heritage City of Santiago de Compostela, Spain, from Wednesday 27 July to Sunday 31 July, 2005. The Workshop has been in the process of broadening its scope and now includes work on tunneling in condensed phases in general, biological systems being the new area of interest. Experimental and theoretical aspects of quantum atomic and molecular tunneling phenomena will form the main theme of the workshop, comprised in the following sessions: * Rotational tunneling * Proton tunneling in hydrogen bonds * Atomic and molecular tunneling on on surfaces, glasses and amorphous systems * Tunneling in porous materials * Tunneling diffusion phenomena * Spin-tunneling problems * Tunneling studied by diffraction techniques * Advances in spectroscopic and other experimental techniques * Tunneling in biosystems * Kinetic isotope effects * Multidimensional tunneling theories * Advances in computational methods and software updates Contributed papers may be presented either orally or as posters, and you are invited to submit an abstract. Please visit the conference webpage at http://www.usc.es/gdrq/QAMTS2005/index.htm for further information regarding the program, invited speakers, registration and submission of abstracts. Miguel Angel Rmos Fernandez, (Chair or the Organising Committee) ***************************************************** QAMTS XIII International Workshop University of Santiago de Compostela: 27-31 July 2005 e-mail for questions about registration and/or accommodation: incoming :: atlanticocongresos.com e-mail for other questions related to the conference: qamts05 :: usc.es ***************************************************** From chemistry-request@ccl.net Thu Apr 28 22:54:50 2005 Received: from salud.unm.edu (salud.unm.edu [64.234.186.111]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3T2sjFD018861 for ; Thu, 28 Apr 2005 22:54:46 -0400 Received: from HSC-MTA by salud.unm.edu with Novell_GroupWise; Thu, 28 Apr 2005 19:52:30 -0600 Message-Id: X-Mailer: Novell GroupWise Internet Agent 6.5.5 Beta Date: Thu, 28 Apr 2005 19:52:08 -0600 From: "Cristian Bologa" To: Subject: Invitation for the ChemMask Project Challenge Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Disposition: inline X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j3T2soFD018865 Hello everyone, Data sharing with the private sector remains a rather difficult issue. The question that we're trying to address is: Can we mask the chemical structure of a molecule, while sharing chemical properties that are relevant to this molecule in a given context? This mail is an invitation to all 1. who are interested in reverse engineering the masked chemical structure from a set of molecular descriptors. 2. who are interested to offer descriptors that pass the first challenge. We call this the ChemMask project. This is being hosted by the Division of Biocomputing at the University of New Mexico. If you are interested please visit http://pimento.health.unm.edu for more information on how to participate. Regards from New Mexico, Tharun K. Allu, Cristian Bologa and Tudor I. Oprea Division of Biocomputing University of New Mexico Albuquerque, NM, USA From chemistry-request@ccl.net Fri Apr 29 10:48:47 2005 Received: from mb1i1.ns.pitt.edu (mb1i1.ns.pitt.edu [136.142.11.139]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3TEmh8P006352 for ; Fri, 29 Apr 2005 10:48:44 -0400 Received: from [127.0.0.1] ([136.142.109.16]) by pitt.edu (PMDF V6.2-X27 #30902) with ESMTP id <01LNNWCXH58Q003W9X_at_mb1i1.ns.pitt.edu> for chemistry_at_ccl.net; Fri, 29 Apr 2005 10:48:36 -0400 (EDT) Date: Fri, 29 Apr 2005 10:48:33 -0400 From: Kadir Diri Subject: Re: CCL:NWCHEM on PSC In-reply-to: <20050428013918.78676.qmail_at_web53406.mail.yahoo.com> To: Vani Krishna Cc: chemistry Message-id: <42724941.2080309_at_visual1.chem.pitt.edu> MIME-version: 1.0 Content-type: text/plain; format=flowed; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en-us, en, tr User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.7.2) Gecko/20040803 References: <20050428013918.78676.qmail_at_web53406.mail.yahoo.com> X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hi! The help desk at PSC replies quickly, why don`t you send them an e-mail about the problem. Also check if you are exceeding some memory limit, when running on multiple CPUs. Obviously the problem is related to memory allocation. kadir Vani Krishna wrote: >Hi: >Iam having problems running NWchem on PSC in parallel. >I ran the example jobs on their website but only on >one processor. Anything more than one processor, my >job crashes with Malloc problems. > >Any suggestions? > >-Thanks >Vani > > > > > >__________________________________ >Do you Yahoo!? >Yahoo! Small Business - Try our new resources site! >http://smallbusiness.yahoo.com/resources/ > > >-= This is automatically added to each message by the mailing script =- >To send e-mail to subscribers of CCL put the string CCL: on your Subject: line >and send your message to: CHEMISTRY_at_ccl.net > >Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST_at_ccl.net >HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > >If your is mail bouncing from ccl.net domain due to spam filters, please >use the Web based form from CCL Home Page >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > From chemistry-request@ccl.net Fri Apr 29 16:53:41 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3TKrfs0025850 for ; Fri, 29 Apr 2005 16:53:41 -0400 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j3TKrfR2025849 for chemistry^at^ccl.net; Fri, 29 Apr 2005 16:53:41 -0400 Date: Fri, 29 Apr 2005 16:53:41 -0400 Message-Id: <200504292053.j3TKrfR2025849^at^server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request^at^ccl.net using -f From: "javier, , sacristan" To: chemistry^at^ccl.net X-Web-Message-Number: 050429165219-25787 Subject: W:dreiding forcefield X-Spam-Status: No, score=-2.3 required=5.0 tests=ALL_TRUSTED, FROM_ENDS_IN_NUMS autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear Netters, here's the summary regarding the following question: could you please point me to force fields (public domain and commercial) parametrized for polymers? Or to those which could be easily reparametrized for this purpose? Possibility for CG would be favourable, but not necessary. I will post the results to the list. thanks From chemistry-request@ccl.net Fri Apr 29 14:31:59 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3TIVwJl019241 for ; Fri, 29 Apr 2005 14:31:58 -0400 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j3TIVwCo019240 for chemistry)at(ccl.net; Fri, 29 Apr 2005 14:31:58 -0400 Date: Fri, 29 Apr 2005 14:31:58 -0400 Message-Id: <200504291831.j3TIVwCo019240)at(server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request)at(ccl.net using -f From: "Jan, , Pedersen" To: chemistry)at(ccl.net X-Web-Message-Number: 050429143114-19198 Subject: W:glycine template isosters X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Greetings CCLers, A question to all of you. I am trying to list possible isosters of the aminoacid motif H2N-C(R)-COOH or of glycine if you wish that formulation. I am not interested in this from a polymer point of view, I am just trying to list species that would have similar properties (in a QM sense) as glycine or as the aminoacid backbone. I am looking at a receptor that binds a single aminoacid, and the main interactions are with the "backbone" H2N- and -COOH groups. So I am thinking about which other small functional groups may serve this purpose... Does any of you have any pointers to reviews on this subject or a list of possible isosters please join in the discussion. Thanks -- Jan